ChemSpider 2D Image | MFCD00185562 | C16H16O4

MFCD00185562

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID263116

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-BENZYLOXY-3-METHOXY-PHENYL)-ACETIC ACID
[4-(Benzyloxy)-3-methoxyphenyl]acetic acid [ACD/IUPAC Name]
[4-(Benzyloxy)-3-methoxyphenyl]essigsäure [German] [ACD/IUPAC Name]
2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid
29973-91-9 [RN]
4-BENZYLOXY-3-METHOXYPHENYLACETIC ACID
Acide [4-(benzyloxy)-3-méthoxyphényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
MFCD00185562
(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;TRANS (±) 1-[(TERT-BUTYL)OXYCARBONYL]-4-(4-METHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

424919_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge3_000484 [DBID]
NSC169521 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 440.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 162.6±19.4 °C
    Index of Refraction: 1.581
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 50.55
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 225.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78
    Log Kow (Exper. database match) =  2.59
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 4.24E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  270.3
       log Kow used: 2.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (exp database)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1372
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.3049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000565 Pa (4.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4458 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.7
      Log Koc:  2.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.59 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.729E+007  hours   (3.22E+006 days)
    Half-Life from Model Lake : 8.432E+008  hours   (3.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000278        5.91         1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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